4-methyl thiazole
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IUPAC name :4-methyl-1,3-thiazole
InChI :InChI=1/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
InChIKey :QMHIMXFNBOYPND-UHFFFAOYAX
SMILES :CC1=CSC=N1
cas number :693-95-8
(EINECS) number :211-764-1
beilstein number :0105228
fema number :3716
coe number :11627
jecfa number :1043
fl. number :15.035
molar refractivity :27.55 ± 0.3 cm3
parachor :222.2 ± 4.0 cm3
index of refraction :1.535 ± 0.02
surface tension :39.9 ± 3.0 dyne/cm
density :1.121 ± 0.06 g/cm3
polarizability :10.92 ± 0.5 10-24cm3
XlogP : 1.20
molecular weight : 99.1542000
formula :C4 H5 N S
BioActivity Analysis :17389241
NMR Predictor :Predict
 
 
export tariff code :2934.10.0000
fda reg :unspecified

Suppliers :
Endeavour :4-Methylthiazole
99%
Frutarom :4-METHYLTHIAZOLE
≥99.00%, NI, Kosher
Odor:  Green, Nutty
Penta :4-methyl thiazole
Sigma-Aldrich-SAFC :4-Methylthiazole
≥98%, Kosher
Odor:  green; nutty
Treatt :4-Methylthiazole

organoleptics :
odor type :nutty
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  
nutty green vegetable tomato

properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.11200 to 1.11900 @ 20.00 °C.
pounds per gallon - calc. : 9.264 to 9.322
refractive index :1.52000 to 1.52500 @ 20.00 °C.
boiling point : 133.00 to 134.00 °C. @ 760.00 mm Hg
vapor pressure :8.60000 mm/Hg @ 25.00 °C.
vapor density :3.4 ( Air = 1 )
flash point : 90.00  °F.  TCC  ( 32.22 °C. )
logP (o/w) : 0.97

safety :
most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 22 - Harmful if swallowed.
R 37/38 - Irritating to respiratory system and skin.
R 41 - Risk of serious damage to eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) :
  Gavage-Mouse   [sex: F]  360.00  ul/kg
(O’Neal et al., 1978)

Gavage-Rat   [sex: M,F]  930.00  mg/kg
(Mondino, 1981b)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.097 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.05 (μg/capita/day)
 
recommendation for 4-methyl thiazole usage levels up to :
 not for fragrance use.
recommendation for 4-methyl thiazole usage levels up to :
  10.0000 ppm in the flavor.

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
NLM Hazardous Substances Data Bank :search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1993
 
WGK Germany :3
 
 
 
 4-methyl-1,3-thiazole
(EINECS) number :211-764-1
RTECS :XJ5096000 for 693-95-8
chemidplus :000693958
EPA Substance Registry Services :693-95-8
dtp/nci :42976

references :
 4-methyl-1,3-thiazole
fl. number :15.035
jecfa number :1043
NIST Chemistry WebBook :343278173
pubchem :156087

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
4-methyl-1,3-thiazole
4-methylthiazole

soluble in :
 alcohol
 water, 17500 mg/L @ 25C

(odor and/or flavor) blends with :
2-acetyl-3-methyl pyrazine
 asafetida oil
 benzothiazole
isobutyl mercaptan
2-isobutyl thiazole
2-(2-butyl)-4,5-dimethyl-3-thiazoline
 cortex pyridine
 cyclopentyl mercaptan
3,5-diethyl-2-methyl pyrazine
2,5-diethyl-4-methyl thiazole
2,5-dihydroxy-1,4-dithiane
 dihydroxyacetophenone
 diisopropyl sulfide
 dimethyl disulfide
2,3-dimethyl pyrazine
 dimethyl sulfide
4,5-dimethyl-2-ethyl-3-thiazoline
2-ethoxythiazole
 ethyl (E)-2-hexenoate
 ethyl 3-(furfuryl thio) propionate
 ethyl methyl mercaptopropionate
 ethyl methyl sulfide
 ethyl pyruvate
2-ethyl-4-methyl thiazole
2-ethyl-4,5-dimethyl oxazole
 furfuryl methyl sulfide
1-furfuryl pyrrole
 geranium thiazole
 grapefruit menthane
 hazelnut pyrazine
(E,E)-2,4-heptadien-1-al
(E)-2-hepten-1-al
(Z)-4-hepten-1-al
1-hepten-3-ol
 hexanal propylene glycol acetal
(E)-4-hexen-1-al
2-hexen-1-al
3-hexen-1-al
(E)-4-hexen-1-ol
(Z)-4-hexen-1-ol
4-hexen-1-ol
(Z)-3-hexen-1-yl (E)-crotonate
(Z)-3-hexen-1-yl formate
(Z)-3-hexen-1-yl lactate
(Z)-3-hexen-1-yl phenyl acetate
(Z)-3-hexen-1-yl pyruvate
(Z)-3-hexen-1-yl tiglate
 hexyl hexanoate
 jalapeno oleoresin
 lychee mercaptan acetate
 melon nonenoate
3-mercapto-3-methyl butanol
3-mercaptohexyl butyrate
 mesityl oxide
 methional
 methyl 2-methyl-3-furyl disulfide
 methyl 3-(methyl thio) propionate
 methyl benzyl disulfide
 methyl furfuryl disulfide
S-methyl methioninium chloride
 methyl octanoate
 methyl propyl disulfide
2-methyl pyrazine
2-methyl thiazole
2-methyl thio-3,5 or 6-methyl pyrazine
2-(methyl thio) acetaldehyde
4-(methyl thio) butanol
3-(methyl thio) hexanol
 methyl thiol isovalerate
 methyl thiomethyl butyrate
2-methyl-1,3-dithiolane
3-(5-methyl-2-furyl) butanal
2-methyl-3-(methyl thio) pyrazine
5-methyl-5-hexen-2-one
2-methyl-5-methoxythiazole
2,6-nonadien-1-ol
(Z)-6-nonen-1-ol
2,4-octadien-1-al
2-octen-1-ol
1-octen-3-ol
(E)-2-octenoic acid
(E)-2-penten-1-al
4-penten-1-yl acetate
1-penten-3-ol
2-pentyl furan
 potato butanone
2-propyl pyrazine
isopropyl pyrazine
 propyl thioacetate
isopropyl tiglate
2-isopropyl-3-(methyl thio) pyrazine
 propylene glycol acetone ketal
 radish isothiocyanate
 shoyu pyrazine
 tetrahydrofurfuryl alcohol
3-tetrahydrothiophenone
2,4,5-trimethyl thiazole
 tropical thiazole
 vinyl sulfurol
 yeast thiazoline

(odor and/or flavor) used in :
 beef
 coffee
 fruit tropical fruit
 green
 nut
 nut filbert
 nut peanut
 tomato

natural occurrence in :
asparagus
beef
coffee
filbert
peanut roasted peanut
tomato



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